[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone

C20H27F2N3O3 — CID 172884464

IUPAC[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCOC2(C1)CN(C1CCC(F)(F)CC1)CCCO2
InChIInChI=1S/C20H27F2N3O3/c21-19(22)6-4-17(5-7-19)24-9-2-11-27-20(14-24)15-25(10-12-28-20)18(26)16-3-1-8-23-13-16/h1,3,8,13,17H,2,4-7,9-12,14-15H2
InChIKeyKCNRGODXEFQUFD-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.55
Rot. Bonds2

About [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone

[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone (PubChem CID 172884464) has the molecular formula C20H27F2N3O3 and a molecular weight of 395.45 g/mol. Its IUPAC name is [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
PubChem CID172884464
Molecular FormulaC20H27F2N3O3
Molecular Weight395.45 g/mol
Exact Mass395.20
IUPAC Name[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCOC2(C1)CN(C1CCC(F)(F)CC1)CCCO2
InChIInChI=1S/C20H27F2N3O3/c21-19(22)6-4-17(5-7-19)24-9-2-11-27-20(14-24)15-25(10-12-28-20)18(26)16-3-1-8-23-13-16/h1,3,8,13,17H,2,4-7,9-12,14-15H2
InChIKeyKCNRGODXEFQUFD-UHFFFAOYSA-N
XLogP2.55
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(3,4-difluorophenyl)methanone
CID 172884467
(8-methyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-3-ylmethanone
CID 172884571
[8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
CID 172884578
6-oxa-9-azaspiro[4.5]decan-9-yl(pyridin-3-yl)methanone
CID 97232335
(4-piperidin-1-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 57017149
[8-[(1-methylpyrazol-4-yl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
CID 172884584
2-azaspiro[5.5]undecan-2-yl(pyridin-3-yl)methanone
CID 54582941
[(4S,5R)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone
CID 97452420
[4-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 72924697
[2-(oxolan-3-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155832394
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110108466
pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155861245

Frequently Asked Questions

What is the IUPAC name of [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone?
The IUPAC name of [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone (CID 172884464) is [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCOC2(C1)CN(C1CCC(F)(F)CC1)CCCO2.
What is the InChIKey of [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone?
The InChIKey is KCNRGODXEFQUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O3/c21-19(22)6-4-17(5-7-19)24-9-2-11-27-20(14-24)15-25(10-12-28-20)18(26)16-3-1-8-23-13-16/h1,3,8,13,17H,2,4-7,9-12,14-15H2.
What are the key properties of [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone?
[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone has a molecular weight of 395.45 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 172884464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).